Catalysis mechanism of solution loss reaction of metallurgical coke in blast furnace: Experimental and modeling study. (15th April 2021)

• Record Type: Journal Article
• Authors: Lei, Zhao; Yan, Jingchong; Xie, Ruilun; Yao, Zhe; Xue, Chao; Tian, Yujiao; Cui, Ping
• Is Part Of: Fuel. Volume 290(2021)
• Publication Date: 2021-04-15
• Subjects: Catalytic solution loss -- Metallurgical coke -- Activation energy -- Molecular dynamics; Fuel -- Periodicals; Coal -- Periodicals; Coal; Fuel; Periodicals; 662.6
• DOI: 10.1016/j.fuel.2020.120025
• Languages: English
• ISSNs: 0016-2361

Abstract

Highlights: ReaxFF firstly used to interpret catalysis mechanism of coke solution loss. Positive and counter catalysis confirmed from both experiments and ReaxFF. ReaxFF potentially feasible for modeling reaction systems involve macromolecules. Abstract: Carbon solution loss (SL) reaction significantly affects the performance of metallurgical coke in blast furnace. Unfortunately, the mechanism of SL of coke remains unclear to date. This work investigated the catalytic mechanism of coke SL with both molecular dynamic modeling and experiments using cokes loaded Na2 CO3, CaCl2, FeCl3 and H3 BO3 . The positive catalysis of Na2 CO3, CaCl2 and FeCl3 while the counter catalysis of H3 BO3 were observed with experiments. Kinetic analysis revealed that the positive catalysts notably reduced while the counter catalyst improved the activation energy of SL reaction of coke. The catalytic mechanisms were further elucidated with the molecular dynamics simulation. The planar nucleophilic semi-quinone structures formed between coke molecule and Na or Fe atoms promoted SL reaction thus showing positive catalysis. On the contrary, the electrophilic B2 O3 resulted from the combination of B atoms and CO2 inhibited the SL reaction hence manifesting counter catalysis.